1 parent 9256a90 commit c640326Copy full SHA for c640326
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source/source_hamilt/module_surchem/cal_vcav.cpp
@@ -20,9 +20,7 @@ void lapl_rho(const double& tpiba2,
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for(int i = 0 ; i < 3 ; ++i)
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{
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- // calculate the charge density gradient in reciprocal space.
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- ModuleBase::GlobalFunc::ZEROS(aux, rho_basis->nmaxgr);
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-
+ // calculate the charge density gradient in reciprocal space.
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for (int ig = 0; ig < rho_basis->npw; ig++) {
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aux[ig] = gdrtmpg[ig] * pow(rho_basis->gcar[ig][i], 2);
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}
@@ -205,4 +203,4 @@ void surchem::cal_vcav(const UnitCell& ucell,
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delete[] tmp_Vcav;
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ModuleBase::timer::tick("surchem", "cal_vcav");
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return;
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-}
+}
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